AMBER Archive (2004)

Subject: Re: Re: AMBER: xleap problem

From: David A. Case (case_at_scripps.edu)
Date: Mon May 03 2004 - 10:45:34 CDT

On Mon, May 03, 2004, hj zou wrote:
> Dear Oliver Hucke and D.A.C,
> Thank you for your suggestions.
> YES,The ligand name is wrong.But it doesnot work even after I have changed the name.It doesnot work after I have replaced WATBOX216 by TIP3PBOX,either.
> The following are error messages:
> > solvatebox OA1 WATBOX216 10
> solvateBox: Argument #2 is type String must be of type: [unit]
> usage: solvateBox <solute> <solvent> <buffer> [iso] [closeness]
> > solvatebox OA1 TIP3PBOX 10
> solvateBox: Argument #2 is type String must be of type: [unit]
> usage: solvateBox <solute> <solvent> <buffer> [iso] [closeness]

Use the "list" command in LEaP to see what UNITs you have. Each of the first
two arguments in the solvateBox command has to exactly match a UNIT. You
didn't say what leaprc file you are using...that might help someone figure
out the correct syntax.

...good luck...dac
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